1-(1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)piperidine

• ChemBase ID: 558078
• Molecular Formular: C17H23F3N2
• Molecular Mass: 312.3731296
• Monoisotopic Mass: 312.18133341
• SMILES: C(c1cc(CN2CC(N3CCCCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CN1CCC(C1)N1CCCCC1)(F)F
• InChI: InChI=1S/C17H23F3N2/c18-17(19,20)15-6-4-5-14(11-15)12-21-10-7-16(13-21)22-8-2-1-3-9-22/h4-6,11,16H,1-3,7-10,12-13H2
• InChIKey: YYJRMPFMILXOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)piperidine
• IUPAC Traditional name: 1-(1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)piperidine
• Synonyms: 1-{1-[3-(trifluoromethyl)benzyl]pyrrolidin-3-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.15900612
• LogD (pH = 7.4): 1.4123559
• Log P: 3.6097035
• Molar Refractivity: 83.3021 cm^3
• Polarizability: 31.28608 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.87
• LOG S: -2.92
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4